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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pefurazoate_CONF24_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01444510; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF37_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16717220; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF52_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16766299; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF346_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01545686; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF55_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16828485; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF26_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.119054; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF58_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16572158; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16950807; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF31_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1167825; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF33_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1167637; Eh |
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